1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 573343
• 分子式: C11H17N3O4S
• 平均质量: 287.33538
• 单一同位素质量: 287.09397704
• SMILES: o1c(nnc1C)SCC(=O)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)CSc1nnc(o1)C
• InChI: InChI=1S/C11H17N3O4S/c1-7-12-13-10(18-7)19-6-9(16)14-4-3-11(2,17)8(15)5-14/h8,15,17H,3-6H2,1-2H3/t8-,11-/m0/s1
• InChIKey: HQDVWZUGZFGZQT-KWQFWETISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• 别名: (3S*,4S*)-4-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8943821
• LogD (pH = 7.4): -1.8943825
• Log P: -1.8943821
• 摩尔折射率: 70.9639 cm^3
• 极化性: 26.910002 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.07
• LOG S: -1.69
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3